MMsINC Database Search


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MMsINC code: MMs01153618

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C27H25N3O/c1-19-12-13-22(16-20(19)2)25-17-26(30(28-25)24-10-4-3-5-11-24)27(31)29-15-14-21-8-6-7-9-23(21)18-29/h3-13,16-17H,14-15,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.691 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -7.02664	SlogP: 5.62101	Reactive groups: 0

Topological Properties
Globularity: 0.0621025	Sterimol/B1: 3.64241	Sterimol/B2: 3.85141	Sterimol/B3: 4.38542
Sterimol/B4: 10.5485	Sterimol/L: 16.2912

Surface and Volume Properties
Accessible surface: 706.745	Positive charged surface: 404.314	Negative charged surface: 302.431	Volume: 407.375
Hydrophobic surface: 663.869	Hydrophilic surface: 42.876

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.