MMsINC Database Search


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MMsINC code: MMs03383661

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCc1cc(C)c(cc1)C)N

InChI:

InChI=1/C11H16N2O/c1-8-3-4-10(7-9(8)2)5-6-13-11(12)14/h3-4,7H,5-6H2,1-2H3,(H3,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.25576 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.48753	SlogP: 1.51421	Reactive groups: 0

Topological Properties
Globularity: 0.0604465	Sterimol/B1: 3.16146	Sterimol/B2: 3.4803	Sterimol/B3: 3.6764
Sterimol/B4: 4.91912	Sterimol/L: 14.1747

Surface and Volume Properties
Accessible surface: 431.493	Positive charged surface: 285.322	Negative charged surface: 146.171	Volume: 203.125
Hydrophobic surface: 301.507	Hydrophilic surface: 129.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.