MMsINC Database Search


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MMsINC code: MMs00453988

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(C=2N(C(=O)C=C(Nc3ccc(cc3)CC)C1=2)c1ccccc1)C

InChI:

InChI=1/C23H22N4O3/c1-4-15-10-12-16(13-11-15)24-18-14-19(28)27(17-8-6-5-7-9-17)21-20(18)22(29)26(3)23(30)25(21)2/h5-14,24H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.376 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -5.75601	SlogP: 3.32697	Reactive groups: 0

Topological Properties
Globularity: 0.0480179	Sterimol/B1: 2.69399	Sterimol/B2: 4.48444	Sterimol/B3: 4.51319
Sterimol/B4: 7.39657	Sterimol/L: 17.8044

Surface and Volume Properties
Accessible surface: 645.794	Positive charged surface: 427.147	Negative charged surface: 218.647	Volume: 376.25
Hydrophobic surface: 510.779	Hydrophilic surface: 135.015

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

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Ions/Tautomers related molecules: no related molecules available.