MMsINC Database Search


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MMsINC code: MMs01184943

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)CC(C)C

InChI:

InChI=1/C23H28N4O2/c1-18(2)13-23(28)27(16-20-5-4-10-24-14-20)17-22-25-11-12-26(22)15-19-6-8-21(29-3)9-7-19/h4-12,14,18H,13,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6383 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -3.32268	SlogP: 4.7091	Reactive groups: 0

Topological Properties
Globularity: 0.190314	Sterimol/B1: 4.34304	Sterimol/B2: 4.77021	Sterimol/B3: 4.86342
Sterimol/B4: 8.9129	Sterimol/L: 16.5303

Surface and Volume Properties
Accessible surface: 673.343	Positive charged surface: 494.867	Negative charged surface: 178.476	Volume: 401.125
Hydrophobic surface: 554.297	Hydrophilic surface: 119.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.