MMsINC Database Search


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MMsINC code: MMs03546825

Type: Neutral
Formula: C₂₇H₂₁N₃

SMILES:

[nH]1c2Cc3c([nH]c4c3cccc4)Cc3c([nH]c4c3cccc4)Cc2c2c1cccc2

InChI:

InChI=1/C27H21N3/c1-4-10-22-16(7-1)19-13-26-21(18-9-3-5-11-23(18)29-26)15-27-20(14-25(19)28-22)17-8-2-6-12-24(17)30-27/h1-12,28-30H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0664 kcal/mol

Physical Properties
Molecular Weight: 387.486 g/mol	logS: -6.47663	SlogP: 6.21621	Reactive groups: 0

Topological Properties
Globularity: 0.25945	Sterimol/B1: 2.25456	Sterimol/B2: 2.69958	Sterimol/B3: 5.39448
Sterimol/B4: 11.0835	Sterimol/L: 14.0505

Surface and Volume Properties
Accessible surface: 616.072	Positive charged surface: 345.271	Negative charged surface: 255.95	Volume: 384.625
Hydrophobic surface: 543.867	Hydrophilic surface: 72.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 0	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.