MMsINC Database Search


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MMsINC code: MMs03003999

Type: Neutral
Formula: C₂₉H₂₄N₂

SMILES:

n1(c2c(cccc2)c(\C=N\c2ccc(cc2C)C)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C29H24N2/c1-21-17-18-27(22(2)19-21)30-20-26-25-15-9-10-16-28(25)31(24-13-7-4-8-14-24)29(26)23-11-5-3-6-12-23/h3-20H,1-2H3/b30-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.469 kcal/mol

Physical Properties
Molecular Weight: 400.525 g/mol	logS: -8.34696	SlogP: 7.66494	Reactive groups: 0

Topological Properties
Globularity: 0.0634013	Sterimol/B1: 3.36951	Sterimol/B2: 3.75087	Sterimol/B3: 5.67946
Sterimol/B4: 8.03811	Sterimol/L: 18.583

Surface and Volume Properties
Accessible surface: 695.238	Positive charged surface: 400.071	Negative charged surface: 289.907	Volume: 420.5
Hydrophobic surface: 683.116	Hydrophilic surface: 12.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.