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NCID-ZINC01569391

MMsINC code: MMs02230021

Type: Neutral
Formula: C₂₇H₂₇NO₂

SMILES:

O(C(=O)CC(N1CCCCC1)c1ccccc1)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C27H27NO2/c29-26(19-25(20-11-3-1-4-12-20)28-17-9-2-10-18-28)30-27-23-15-7-5-13-21(23)22-14-6-8-16-24(22)27/h1,3-8,11-16,25,27H,2,9-10,17-19H2/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.518 g/mol	logS: -6.61725	SlogP: 6.1079	Reactive groups: 1

Topological Properties
Globularity: 0.0862349	Sterimol/B1: 2.97692	Sterimol/B2: 3.30828	Sterimol/B3: 5.22617
Sterimol/B4: 8.36898	Sterimol/L: 16.7285

Surface and Volume Properties
Accessible surface: 669.31	Positive charged surface: 400.65	Negative charged surface: 256.701	Volume: 406.25
Hydrophobic surface: 647.598	Hydrophilic surface: 21.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02230022
NCID-ZINC01569391