MMsINC Database Search


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MMsINC code: MMs03153955

Type: Neutral
Formula: C₂₆H₂₇N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)C(C)C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H27N3/c1-19(2)21-11-9-20(10-12-21)17-27-26-28-18-25(29(26)3)24-15-13-23(14-16-24)22-7-5-4-6-8-22/h4-16,18-19H,17H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6723 kcal/mol

Physical Properties
Molecular Weight: 381.523 g/mol	logS: -8.37513	SlogP: 7.1152	Reactive groups: 0

Topological Properties
Globularity: 0.0165159	Sterimol/B1: 3.20797	Sterimol/B2: 4.22826	Sterimol/B3: 4.54231
Sterimol/B4: 4.98787	Sterimol/L: 23.8513

Surface and Volume Properties
Accessible surface: 719.116	Positive charged surface: 453.555	Negative charged surface: 253.244	Volume: 405.25
Hydrophobic surface: 636.474	Hydrophilic surface: 82.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.