MMsINC Database Search


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MMsINC code: MMs01621397

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NC(CC)C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-3-15(2)21-20(24)19-14-18(16-10-6-4-7-11-16)22-23(19)17-12-8-5-9-13-17/h4-15H,3H2,1-2H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1966 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.08921	SlogP: 4.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0816204	Sterimol/B1: 2.17546	Sterimol/B2: 2.48283	Sterimol/B3: 5.4094
Sterimol/B4: 10.7119	Sterimol/L: 15.1685

Surface and Volume Properties
Accessible surface: 602.784	Positive charged surface: 349.855	Negative charged surface: 252.929	Volume: 327.125
Hydrophobic surface: 520.549	Hydrophilic surface: 82.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.