MMsINC Database Search


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MMsINC code: MMs02122508

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C27H28N2O2/c30-27(29-19-17-28(18-20-29)21-24-7-3-1-4-8-24)16-13-23-11-14-26(15-12-23)31-22-25-9-5-2-6-10-25/h1-16H,17-22H2/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.367 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.56375	SlogP: 5.156	Reactive groups: 0

Topological Properties
Globularity: 0.0226838	Sterimol/B1: 3.0894	Sterimol/B2: 3.50507	Sterimol/B3: 4.21347
Sterimol/B4: 6.26502	Sterimol/L: 25.1277

Surface and Volume Properties
Accessible surface: 770.721	Positive charged surface: 473.267	Negative charged surface: 297.453	Volume: 425.25
Hydrophobic surface: 720.426	Hydrophilic surface: 50.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02122509
KEYORGANICS-ZINC04092075