MMsINC Database Search


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MMsINC code: MMs02867334

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NCc1ccccc1)C(CCCC)CC

InChI:

InChI=1/C15H23NO/c1-3-5-11-14(4-2)15(17)16-12-13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8285 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -4.00279	SlogP: 3.7856	Reactive groups: 0

Topological Properties
Globularity: 0.0625806	Sterimol/B1: 2.35339	Sterimol/B2: 3.10147	Sterimol/B3: 4.3692
Sterimol/B4: 5.99385	Sterimol/L: 16.8431

Surface and Volume Properties
Accessible surface: 525.225	Positive charged surface: 353.849	Negative charged surface: 171.377	Volume: 263.125
Hydrophobic surface: 441.775	Hydrophilic surface: 83.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.