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MMsINC code: MMs01551417

Type: Neutral
Formula: C₂₈H₂₉N₃O

SMILES:

O=C(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C28H29N3O/c1-21-27(24-14-8-9-15-25(24)29-21)26(32)20-30-16-18-31(19-17-30)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,28-29H,16-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.371 kcal/mol

Physical Properties
Molecular Weight: 423.56 g/mol	logS: -5.7735	SlogP: 5.16172	Reactive groups: 0

Topological Properties
Globularity: 0.0713132	Sterimol/B1: 3.30461	Sterimol/B2: 3.5975	Sterimol/B3: 5.37091
Sterimol/B4: 7.74595	Sterimol/L: 18.7894

Surface and Volume Properties
Accessible surface: 721.847	Positive charged surface: 450.142	Negative charged surface: 266.485	Volume: 434.875
Hydrophobic surface: 668.116	Hydrophilic surface: 53.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01551418
ENAMINE-ZINC04740174