MMsINC Database Search


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MMsINC code: MMs02654220

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NCC(C)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-15(2)14-21-20(24)19-13-18(16-9-5-3-6-10-16)22-23(19)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.513 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.96377	SlogP: 3.9251	Reactive groups: 0

Topological Properties
Globularity: 0.0419385	Sterimol/B1: 2.41164	Sterimol/B2: 3.54248	Sterimol/B3: 4.01353
Sterimol/B4: 10.6167	Sterimol/L: 15.9434

Surface and Volume Properties
Accessible surface: 605.154	Positive charged surface: 360.886	Negative charged surface: 244.268	Volume: 328.125
Hydrophobic surface: 522.178	Hydrophilic surface: 82.976

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.