MMsINC Database Search


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MMsINC code: MMs02201270

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O=C(Nc1ccncc1)C1CCC(CC1)CCCC

InChI:

InChI=1/C16H24N2O/c1-2-3-4-13-5-7-14(8-6-13)16(19)18-15-9-11-17-12-10-15/h9-14H,2-8H2,1H3,(H,17,18,19)/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9339 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -4.24423	SlogP: 4.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0571119	Sterimol/B1: 2.42784	Sterimol/B2: 3.42457	Sterimol/B3: 3.99121
Sterimol/B4: 5.86989	Sterimol/L: 17.9064

Surface and Volume Properties
Accessible surface: 531.699	Positive charged surface: 417.922	Negative charged surface: 113.777	Volume: 279.125
Hydrophobic surface: 460.537	Hydrophilic surface: 71.162

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.