MMsINC Database Search


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MMsINC code: MMs00543244

Type: Neutral
Formula: C₁₄H₁₉NO

SMILES:

O=C1NC(Cc2c1cc(cc2)C(C)C)(C)C

InChI:

InChI=1/C14H19NO/c1-9(2)10-5-6-11-8-14(3,4)15-13(16)12(11)7-10/h5-7,9H,8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9143 kcal/mol

Physical Properties
Molecular Weight: 217.312 g/mol	logS: -3.87366	SlogP: 2.87447	Reactive groups: 0

Topological Properties
Globularity: 0.111795	Sterimol/B1: 2.33762	Sterimol/B2: 3.9038	Sterimol/B3: 4.85925
Sterimol/B4: 4.87434	Sterimol/L: 13.3931

Surface and Volume Properties
Accessible surface: 449.14	Positive charged surface: 297.12	Negative charged surface: 152.019	Volume: 230.75
Hydrophobic surface: 310.939	Hydrophilic surface: 138.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.