MMsINC Database Search


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MMsINC code: MMs02156040

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C18H21N3O2/c1-18(2,3)17(23)21-15-9-5-4-8-14(15)16(22)20-12-13-7-6-10-19-11-13/h4-11H,12H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6814 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.85553	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0598853	Sterimol/B1: 3.04606	Sterimol/B2: 3.70242	Sterimol/B3: 4.18683
Sterimol/B4: 7.19459	Sterimol/L: 16.9934

Surface and Volume Properties
Accessible surface: 579.814	Positive charged surface: 384.64	Negative charged surface: 195.175	Volume: 312.375
Hydrophobic surface: 462.278	Hydrophilic surface: 117.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.