MMsINC Database Search


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MMsINC code: MMs02673505

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

Oc1c2cc(N(CC)CC)ccc2ccc1

InChI:

InChI=1/C14H17NO/c1-3-15(4-2)12-9-8-11-6-5-7-14(16)13(11)10-12/h5-10,16H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0641 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.48264	SlogP: 3.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0797301	Sterimol/B1: 2.17385	Sterimol/B2: 2.9143	Sterimol/B3: 4.21395
Sterimol/B4: 6.35766	Sterimol/L: 12.5428

Surface and Volume Properties
Accessible surface: 451.734	Positive charged surface: 284.626	Negative charged surface: 154.132	Volume: 230.875
Hydrophobic surface: 346.839	Hydrophilic surface: 104.895

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.