MMsINC Database Search


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MMsINC code: MMs01168849

Type: Neutral
Formula: C₂₃H₃₄N₄O₂

SMILES:

O=C(N(Cc1n(ccc1)C)CCCC)CN(CCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H34N4O2/c1-4-6-16-26(18-21-13-10-15-25(21)3)22(28)19-27(14-5-2)23(29)24-17-20-11-8-7-9-12-20/h7-13,15H,4-6,14,16-19H2,1-3H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.65 kcal/mol

Physical Properties
Molecular Weight: 398.551 g/mol	logS: -3.16405	SlogP: 4.6676	Reactive groups: 0

Topological Properties
Globularity: 0.126068	Sterimol/B1: 2.15251	Sterimol/B2: 4.30644	Sterimol/B3: 5.79753
Sterimol/B4: 11.3951	Sterimol/L: 18.8235

Surface and Volume Properties
Accessible surface: 746.186	Positive charged surface: 512.435	Negative charged surface: 233.751	Volume: 421.25
Hydrophobic surface: 617.386	Hydrophilic surface: 128.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.