MMsINC Database Search


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MMsINC code: MMs00611295

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NC(CC)C)c1ccc(nc1)C(=O)NC(CC)C

InChI:

InChI=1/C15H23N3O2/c1-5-10(3)17-14(19)12-7-8-13(16-9-12)15(20)18-11(4)6-2/h7-11H,5-6H2,1-4H3,(H,17,19)(H,18,20)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4555 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.2843	SlogP: 2.1382	Reactive groups: 0

Topological Properties
Globularity: 0.0570015	Sterimol/B1: 2.4941	Sterimol/B2: 2.51456	Sterimol/B3: 4.55183
Sterimol/B4: 6.62283	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 567.819	Positive charged surface: 389.875	Negative charged surface: 177.944	Volume: 291.125
Hydrophobic surface: 401.62	Hydrophilic surface: 166.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.