MMsINC Database Search


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MMsINC code: MMs00613917

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

OC1(N(C2CCCCC2)C(=O)c2c1cccc2)c1[nH]ccn1

InChI:

InChI=1/C17H19N3O2/c21-15-13-8-4-5-9-14(13)17(22,16-18-10-11-19-16)20(15)12-6-2-1-3-7-12/h4-5,8-12,22H,1-3,6-7H2,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2086 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.07592	SlogP: 2.7031	Reactive groups: 0

Topological Properties
Globularity: 0.145411	Sterimol/B1: 2.53567	Sterimol/B2: 2.68008	Sterimol/B3: 4.6332
Sterimol/B4: 8.47892	Sterimol/L: 13.9578

Surface and Volume Properties
Accessible surface: 508.257	Positive charged surface: 336.73	Negative charged surface: 171.527	Volume: 285.75
Hydrophobic surface: 405.968	Hydrophilic surface: 102.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.