MMsINC Database Search


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MMsINC code: MMs00975514

Type: Neutral
Formula: C₂₈H₂₇N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C28H27N3O/c1-5-32-22-15-16-25-23(17-22)27-24(18-29-25)26(19-9-7-6-8-10-19)30-31(27)21-13-11-20(12-14-21)28(2,3)4/h6-18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.827 kcal/mol

Physical Properties
Molecular Weight: 421.544 g/mol	logS: -8.76636	SlogP: 6.9369	Reactive groups: 0

Topological Properties
Globularity: 0.0456864	Sterimol/B1: 2.86691	Sterimol/B2: 3.23226	Sterimol/B3: 3.9577
Sterimol/B4: 10.1601	Sterimol/L: 17.5796

Surface and Volume Properties
Accessible surface: 711.509	Positive charged surface: 442.138	Negative charged surface: 260.711	Volume: 429.75
Hydrophobic surface: 603.398	Hydrophilic surface: 108.111

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.