MMsINC Database Search


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MMsINC code: MMs00975550

Type: Neutral
Formula: C₂₈H₂₇N₃

SMILES:

n1n(c2c(cnc3c2cc(cc3)C)c1-c1ccc(cc1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H27N3/c1-18-6-9-20(10-7-18)26-24-17-29-25-15-8-19(2)16-23(25)27(24)31(30-26)22-13-11-21(12-14-22)28(3,4)5/h6-17H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.418 kcal/mol

Physical Properties
Molecular Weight: 405.545 g/mol	logS: -9.33661	SlogP: 7.15504	Reactive groups: 0

Topological Properties
Globularity: 0.0395531	Sterimol/B1: 3.39711	Sterimol/B2: 3.55422	Sterimol/B3: 3.62644
Sterimol/B4: 9.28106	Sterimol/L: 18.6493

Surface and Volume Properties
Accessible surface: 691.495	Positive charged surface: 413.744	Negative charged surface: 268.204	Volume: 420.875
Hydrophobic surface: 607.477	Hydrophilic surface: 84.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.