MMsINC Database Search


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MMsINC code: MMs01948206

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C16H17N3O/c20-16(15-12-6-2-3-7-13(12)17-18-15)19-10-9-11-5-1-4-8-14(11)19/h1,4-5,8H,2-3,6-7,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3198 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.11052	SlogP: 2.49131	Reactive groups: 0

Topological Properties
Globularity: 0.0218385	Sterimol/B1: 2.9221	Sterimol/B2: 2.95641	Sterimol/B3: 3.46411
Sterimol/B4: 5.51134	Sterimol/L: 15.4249

Surface and Volume Properties
Accessible surface: 490.481	Positive charged surface: 359.121	Negative charged surface: 131.36	Volume: 259.75
Hydrophobic surface: 413.913	Hydrophilic surface: 76.568

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.