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MMsINC code: MMs01807970

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C27H25N3O/c31-27(25-16-15-21-9-7-8-14-24(21)28-25)30-19-17-29(18-20-30)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-16,26H,17-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.758 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -5.74901	SlogP: 4.8777	Reactive groups: 0

Topological Properties
Globularity: 0.0715989	Sterimol/B1: 3.41896	Sterimol/B2: 3.70695	Sterimol/B3: 4.81106
Sterimol/B4: 8.53901	Sterimol/L: 17.938

Surface and Volume Properties
Accessible surface: 687.922	Positive charged surface: 414.463	Negative charged surface: 268.296	Volume: 409
Hydrophobic surface: 638.007	Hydrophilic surface: 49.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01807971
IBS-ZINC02224003