MMsINC Database Search


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MMsINC code: MMs00975554

Type: Neutral
Formula: C₂₉H₂₉N₃

SMILES:

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

InChI:

InChI=1/C29H29N3/c1-6-20-9-16-26-24(17-20)28-25(18-30-26)27(21-10-7-19(2)8-11-21)31-32(28)23-14-12-22(13-15-23)29(3,4)5/h7-18H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.722 kcal/mol

Physical Properties
Molecular Weight: 419.572 g/mol	logS: -9.85183	SlogP: 7.40899	Reactive groups: 0

Topological Properties
Globularity: 0.0435362	Sterimol/B1: 2.79635	Sterimol/B2: 3.61505	Sterimol/B3: 4.34074
Sterimol/B4: 9.3227	Sterimol/L: 18.6117

Surface and Volume Properties
Accessible surface: 712.348	Positive charged surface: 429.095	Negative charged surface: 272.793	Volume: 438.375
Hydrophobic surface: 605.128	Hydrophilic surface: 107.22

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.