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MMsINC code: MMs03273607

Type: Neutral
Formula: C₂₅H₃₅NO₃

SMILES:

O1CCN(CC1)CC(C(O)(c1ccccc1)c1ccccc1)COCCC(C)C

InChI:

InChI=1/C25H35NO3/c1-21(2)13-16-29-20-24(19-26-14-17-28-18-15-26)25(27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,21,24,27H,13-20H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.164 kcal/mol

Physical Properties
Molecular Weight: 397.559 g/mol	logS: -4.89156	SlogP: 4.2451	Reactive groups: 0

Topological Properties
Globularity: 0.129741	Sterimol/B1: 2.66476	Sterimol/B2: 5.04869	Sterimol/B3: 5.3817
Sterimol/B4: 8.2244	Sterimol/L: 16.9797

Surface and Volume Properties
Accessible surface: 669.338	Positive charged surface: 498.076	Negative charged surface: 171.262	Volume: 416.125
Hydrophobic surface: 595.45	Hydrophilic surface: 73.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03273608
PUBCHEM-ZINC05453638