MMsINC Database Search


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MMsINC code: MMs02370039

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C1NC(C(N)CC1)c1ccccc1

InChI:

InChI=1/C11H14N2O/c12-9-6-7-10(14)13-11(9)8-4-2-1-3-5-8/h1-5,9,11H,6-7,12H2,(H,13,14)/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5143 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.4549	SlogP: 1.0605	Reactive groups: 0

Topological Properties
Globularity: 0.136222	Sterimol/B1: 2.65185	Sterimol/B2: 3.43642	Sterimol/B3: 3.98652
Sterimol/B4: 4.64035	Sterimol/L: 11.8602

Surface and Volume Properties
Accessible surface: 388.804	Positive charged surface: 245.47	Negative charged surface: 143.334	Volume: 190.875
Hydrophobic surface: 278.09	Hydrophilic surface: 110.714

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

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

MMs02370040
NCID-ZINC01767135