MMsINC Database Search


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MMsINC code: MMs01326359

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Cn1c2c(nc1CCC)cccc2

InChI:

InChI=1/C20H23N3O/c1-4-7-19-22-17-8-5-6-9-18(17)23(19)13-20(24)21-16-11-14(2)10-15(3)12-16/h5-6,8-12H,4,7,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7224 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.35214	SlogP: 4.51071	Reactive groups: 0

Topological Properties
Globularity: 0.141206	Sterimol/B1: 2.23	Sterimol/B2: 3.19385	Sterimol/B3: 5.14496
Sterimol/B4: 9.57213	Sterimol/L: 15.5913

Surface and Volume Properties
Accessible surface: 618.193	Positive charged surface: 396.883	Negative charged surface: 221.31	Volume: 331.625
Hydrophobic surface: 546.006	Hydrophilic surface: 72.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.