MMsINC Database Search


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MMsINC code: MMs03323359

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(CCCC)c1n(c2c(cccc2)c1C)C

InChI:

InChI=1/C15H19NO/c1-4-5-10-14(17)15-11(2)12-8-6-7-9-13(12)16(15)3/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7626 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.42666	SlogP: 4.21882	Reactive groups: 0

Topological Properties
Globularity: 0.0470734	Sterimol/B1: 2.74524	Sterimol/B2: 3.91496	Sterimol/B3: 4.46923
Sterimol/B4: 4.77153	Sterimol/L: 15.3947

Surface and Volume Properties
Accessible surface: 487.958	Positive charged surface: 316.499	Negative charged surface: 165.222	Volume: 250.375
Hydrophobic surface: 436.555	Hydrophilic surface: 51.403

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.