MMsINC Database Search


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MMsINC code: MMs02910106

Type: Neutral
Formula: C₂₇H₃₀N₂

SMILES:

n1c2c(n(C(C)c3ccccc3)c1C(C)c1ccc(cc1)CC(C)C)cccc2

InChI:

InChI=1/C27H30N2/c1-19(2)18-22-14-16-23(17-15-22)20(3)27-28-25-12-8-9-13-26(25)29(27)21(4)24-10-6-5-7-11-24/h5-17,19-21H,18H2,1-4H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.02 kcal/mol

Physical Properties
Molecular Weight: 382.551 g/mol	logS: -7.6498	SlogP: 7.09137	Reactive groups: 0

Topological Properties
Globularity: 0.23436	Sterimol/B1: 3.52179	Sterimol/B2: 4.44717	Sterimol/B3: 6.82277
Sterimol/B4: 8.20869	Sterimol/L: 15.0694

Surface and Volume Properties
Accessible surface: 661.344	Positive charged surface: 426.96	Negative charged surface: 234.385	Volume: 412.375
Hydrophobic surface: 573.302	Hydrophilic surface: 88.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.