MMsINC Database Search


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MMsINC code: MMs02855925

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(Nc1ccc(cc1)CCCC)CCC

InChI:

InChI=1/C14H21NO/c1-3-5-7-12-8-10-13(11-9-12)15-14(16)6-4-2/h8-11H,3-7H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7242 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.3309	SlogP: 3.76777	Reactive groups: 0

Topological Properties
Globularity: 0.0350697	Sterimol/B1: 2.07778	Sterimol/B2: 2.76296	Sterimol/B3: 4.21897
Sterimol/B4: 4.82676	Sterimol/L: 17.9286

Surface and Volume Properties
Accessible surface: 508.395	Positive charged surface: 362.591	Negative charged surface: 145.804	Volume: 244.75
Hydrophobic surface: 419.929	Hydrophilic surface: 88.466

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.