MMsINC Database Search


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MMsINC code: MMs03073743

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

OC(=O)C1CCN(CC1)C(c1ccc(N(C)C)cc1)c1ncc(cc1)C

InChI:

InChI=1/C21H27N3O2/c1-15-4-9-19(22-14-15)20(16-5-7-18(8-6-16)23(2)3)24-12-10-17(11-13-24)21(25)26/h4-9,14,17,20H,10-13H2,1-3H3,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.707 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -2.31159	SlogP: 3.43752	Reactive groups: 0

Topological Properties
Globularity: 0.147919	Sterimol/B1: 2.23084	Sterimol/B2: 2.9709	Sterimol/B3: 5.03846
Sterimol/B4: 11.7862	Sterimol/L: 15.4878

Surface and Volume Properties
Accessible surface: 636.745	Positive charged surface: 484.495	Negative charged surface: 152.25	Volume: 362.25
Hydrophobic surface: 545.211	Hydrophilic surface: 91.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.