MMsINC Database Search


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MMsINC code: MMs00975496

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

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

InChI:

InChI=1/C27H25N3O/c1-27(2,3)19-10-12-20(13-11-19)30-26-22-16-21(31-4)14-15-24(22)28-17-23(26)25(29-30)18-8-6-5-7-9-18/h5-17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.066 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -8.43915	SlogP: 6.5468	Reactive groups: 0

Topological Properties
Globularity: 0.0478514	Sterimol/B1: 2.2812	Sterimol/B2: 3.85177	Sterimol/B3: 4.90566
Sterimol/B4: 8.80574	Sterimol/L: 17.3552

Surface and Volume Properties
Accessible surface: 687.897	Positive charged surface: 433.089	Negative charged surface: 245.666	Volume: 411.25
Hydrophobic surface: 594.755	Hydrophilic surface: 93.142

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.