MMsINC Database Search


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MMsINC code: MMs00586304

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

O=C(N1c2c(cccc2)C(=CC1(C)C)C)C

InChI:

InChI=1/C14H17NO/c1-10-9-14(3,4)15(11(2)16)13-8-6-5-7-12(10)13/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.746 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.10138	SlogP: 3.235	Reactive groups: 0

Topological Properties
Globularity: 0.225977	Sterimol/B1: 2.28692	Sterimol/B2: 2.62281	Sterimol/B3: 4.64945
Sterimol/B4: 8.23538	Sterimol/L: 10.9102

Surface and Volume Properties
Accessible surface: 418.486	Positive charged surface: 258.386	Negative charged surface: 160.1	Volume: 226.5
Hydrophobic surface: 356.871	Hydrophilic surface: 61.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.