MMsINC Database Search


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MMsINC code: MMs03174466

Type: Neutral
Formula: C₂₇H₂₆N₂

SMILES:

n1c2c(cccc2)c(cc1\C=C\c1ccc(N(CC)CC)cc1)-c1ccccc1

InChI:

InChI=1/C27H26N2/c1-3-29(4-2)24-18-15-21(16-19-24)14-17-23-20-26(22-10-6-5-7-11-22)25-12-8-9-13-27(25)28-23/h5-20H,3-4H2,1-2H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.161 kcal/mol

Physical Properties
Molecular Weight: 378.519 g/mol	logS: -7.38183	SlogP: 6.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0237909	Sterimol/B1: 2.03386	Sterimol/B2: 3.18586	Sterimol/B3: 4.76256
Sterimol/B4: 8.73679	Sterimol/L: 19.1463

Surface and Volume Properties
Accessible surface: 702.784	Positive charged surface: 411.838	Negative charged surface: 282.478	Volume: 404.625
Hydrophobic surface: 624.826	Hydrophilic surface: 77.958

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

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

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Ions/Tautomers related molecules: no related molecules available.