MMsINC Database Search


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MMsINC code: MMs01206027

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(NC(C)C)c1cnn(c1-c1ccccc1)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4418 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -4.89499	SlogP: 3.98592	Reactive groups: 0

Topological Properties
Globularity: 0.0821886	Sterimol/B1: 2.26739	Sterimol/B2: 2.96402	Sterimol/B3: 4.32535
Sterimol/B4: 9.33667	Sterimol/L: 16.0173

Surface and Volume Properties
Accessible surface: 583.051	Positive charged surface: 366.62	Negative charged surface: 216.431	Volume: 329.125
Hydrophobic surface: 505.818	Hydrophilic surface: 77.233

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.