MMsINC Database Search


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MMsINC code: MMs01094049

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1\N=C(\N(C)C)/C)CC

InChI:

InChI=1/C16H21N3O2/c1-6-21-16(20)15-14(17-11(3)19(4)5)12-9-10(2)7-8-13(12)18-15/h7-9,18H,6H2,1-5H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6765 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.20879	SlogP: 3.26452	Reactive groups: 0

Topological Properties
Globularity: 0.100003	Sterimol/B1: 3.59047	Sterimol/B2: 3.61199	Sterimol/B3: 3.76559
Sterimol/B4: 9.0026	Sterimol/L: 15.1922

Surface and Volume Properties
Accessible surface: 561.901	Positive charged surface: 421.157	Negative charged surface: 137.873	Volume: 292.125
Hydrophobic surface: 485.437	Hydrophilic surface: 76.464

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.