MMsINC Database Search


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MMsINC code: MMs03255856

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(NCc1cccnc1)C1C2CC(C1)CC2

InChI:

InChI=1/C14H18N2O/c17-14(13-7-10-3-4-12(13)6-10)16-9-11-2-1-5-15-8-11/h1-2,5,8,10,12-13H,3-4,6-7,9H2,(H,16,17)/t10-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5292 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.54057	SlogP: 2.4004	Reactive groups: 0

Topological Properties
Globularity: 0.0972731	Sterimol/B1: 2.65141	Sterimol/B2: 3.56213	Sterimol/B3: 3.65154
Sterimol/B4: 5.0378	Sterimol/L: 14.5147

Surface and Volume Properties
Accessible surface: 461.646	Positive charged surface: 347.764	Negative charged surface: 113.882	Volume: 235.625
Hydrophobic surface: 409.529	Hydrophilic surface: 52.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.