MMsINC Database Search


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MMsINC code: MMs00615164

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NC(CCC)c1ccccc1)N

InChI:

InChI=1/C11H16N2O/c1-2-6-10(13-11(12)14)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3,(H3,12,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.94412 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.52242	SlogP: 2.2916	Reactive groups: 0

Topological Properties
Globularity: 0.19396	Sterimol/B1: 2.47869	Sterimol/B2: 3.4425	Sterimol/B3: 3.97742
Sterimol/B4: 7.49306	Sterimol/L: 12.3947

Surface and Volume Properties
Accessible surface: 425.977	Positive charged surface: 281.23	Negative charged surface: 144.748	Volume: 203.625
Hydrophobic surface: 290.222	Hydrophilic surface: 135.755

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

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.