MMsINC Database Search


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MMsINC code: MMs01856968

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCN(CC3)c3ccc(cc3C)C)c2cc1

InChI:

InChI=1/C23H25N5O/c1-15-4-7-20(16(2)12-15)27-8-10-28(11-9-27)23-22-21(24-14-25-23)18-6-5-17(29-3)13-19(18)26-22/h4-7,12-14,26H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.603 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.18715	SlogP: 4.06314	Reactive groups: 0

Topological Properties
Globularity: 0.0435906	Sterimol/B1: 2.93288	Sterimol/B2: 3.17113	Sterimol/B3: 4.92948
Sterimol/B4: 8.40095	Sterimol/L: 20.2139

Surface and Volume Properties
Accessible surface: 668.367	Positive charged surface: 482.061	Negative charged surface: 181.447	Volume: 381.625
Hydrophobic surface: 560.134	Hydrophilic surface: 108.233

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.