MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02205013

Type: Neutral
Formula: C₂₉H₂₄N₂O₃

SMILES:

O=C1N(CCCN(C(=O)Cc2ccccc2)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C29H24N2O3/c32-26(20-21-10-3-1-4-11-21)30(23-14-5-2-6-15-23)18-9-19-31-28(33)24-16-7-12-22-13-8-17-25(27(22)24)29(31)34/h1-8,10-17H,9,18-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.231 kcal/mol

Physical Properties
Molecular Weight: 448.522 g/mol	logS: -7.73419	SlogP: 5.10177	Reactive groups: 0

Topological Properties
Globularity: 0.0867204	Sterimol/B1: 2.42853	Sterimol/B2: 4.04185	Sterimol/B3: 4.73518
Sterimol/B4: 10.7778	Sterimol/L: 18.2674

Surface and Volume Properties
Accessible surface: 748.529	Positive charged surface: 419.526	Negative charged surface: 319.027	Volume: 435.75
Hydrophobic surface: 668.915	Hydrophilic surface: 79.614

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.