MMsINC Database Search


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MMsINC code: MMs02406724

Type: Neutral
Formula: C₁₇H₂₉NO

SMILES:

OC(Cc1ccccc1)CN(C(CCCCC)C)C

InChI:

InChI=1/C17H29NO/c1-4-5-7-10-15(2)18(3)14-17(19)13-16-11-8-6-9-12-16/h6,8-9,11-12,15,17,19H,4-5,7,10,13-14H2,1-3H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5383 kcal/mol

Physical Properties
Molecular Weight: 263.425 g/mol	logS: -3.51711	SlogP: 3.49057	Reactive groups: 0

Topological Properties
Globularity: 0.08493	Sterimol/B1: 2.2872	Sterimol/B2: 3.31288	Sterimol/B3: 3.7781
Sterimol/B4: 9.1727	Sterimol/L: 15.1855

Surface and Volume Properties
Accessible surface: 567.83	Positive charged surface: 412.143	Negative charged surface: 155.687	Volume: 305.75
Hydrophobic surface: 503.974	Hydrophilic surface: 63.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02406725
NCID-ZINC04792401