MMsINC Database Search


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MMsINC code: MMs02315567

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(NN)c1cc(nc2c1cccc2)CCCCCC

InChI:

InChI=1/C16H21N3O/c1-2-3-4-5-8-12-11-14(16(20)19-17)13-9-6-7-10-15(13)18-12/h6-7,9-11H,2-5,8,17H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6741 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -4.78151	SlogP: 2.96107	Reactive groups: 0

Topological Properties
Globularity: 0.0348111	Sterimol/B1: 2.51665	Sterimol/B2: 4.48307	Sterimol/B3: 5.9625
Sterimol/B4: 6.13937	Sterimol/L: 16.0811

Surface and Volume Properties
Accessible surface: 549.879	Positive charged surface: 372.932	Negative charged surface: 171.677	Volume: 279.75
Hydrophobic surface: 394.328	Hydrophilic surface: 155.551

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.