MMsINC Database Search


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MMsINC code: MMs01183968

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(N(Cc1ccc(cc1)-c1ccccc1)Cc1[nH]ccn1)c1nn(C)c(c1)C

InChI:

InChI=1/C23H23N5O/c1-17-14-21(26-27(17)2)23(29)28(16-22-24-12-13-25-22)15-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.252 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.6196	SlogP: 4.85322	Reactive groups: 0

Topological Properties
Globularity: 0.0922429	Sterimol/B1: 2.27004	Sterimol/B2: 4.15851	Sterimol/B3: 4.40794
Sterimol/B4: 10.2407	Sterimol/L: 17.5739

Surface and Volume Properties
Accessible surface: 669.897	Positive charged surface: 424.316	Negative charged surface: 234.632	Volume: 380
Hydrophobic surface: 569.925	Hydrophilic surface: 99.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.