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MMsINC code: MMs02343001

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

Oc1cc(cc2c1nccc2)CN(Cc1cc(O)c2ncccc2c1)Cc1ccccc1

InChI:

InChI=1/C27H23N3O2/c31-24-14-20(12-22-8-4-10-28-26(22)24)17-30(16-19-6-2-1-3-7-19)18-21-13-23-9-5-11-29-27(23)25(32)15-21/h1-15,31-32H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.941 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -5.24531	SlogP: 6.1958	Reactive groups: 0

Topological Properties
Globularity: 0.161018	Sterimol/B1: 2.3897	Sterimol/B2: 3.15011	Sterimol/B3: 5.00354
Sterimol/B4: 10.5938	Sterimol/L: 17.0233

Surface and Volume Properties
Accessible surface: 693.839	Positive charged surface: 443.858	Negative charged surface: 243.685	Volume: 410.875
Hydrophobic surface: 545.174	Hydrophilic surface: 148.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules

MMs02343002
NCID-ZINC01717594