MMsINC Database Search


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MMsINC code: MMs02283401

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCC(C)(C)c1ccccc1)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1303 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.94323	SlogP: 1.6325	Reactive groups: 0

Topological Properties
Globularity: 0.0892156	Sterimol/B1: 2.32576	Sterimol/B2: 2.3754	Sterimol/B3: 4.87384
Sterimol/B4: 5.75697	Sterimol/L: 13.2124

Surface and Volume Properties
Accessible surface: 408.614	Positive charged surface: 255.173	Negative charged surface: 153.441	Volume: 201.75
Hydrophobic surface: 257.62	Hydrophilic surface: 150.994

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.