MMsINC Database Search


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MMsINC code: MMs03407671

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c(cc1)-c1cc(N)ccc1

InChI:

InChI=1/C23H28N6O/c1-16(2)26-20-7-4-10-25-22(20)28-11-13-29(14-12-28)23(30)21-9-8-19(27-21)17-5-3-6-18(24)15-17/h3-10,15-16,26-27H,11-14,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.716 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -3.51181	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0939945	Sterimol/B1: 2.31219	Sterimol/B2: 2.44211	Sterimol/B3: 6.95616
Sterimol/B4: 8.56931	Sterimol/L: 18.8969

Surface and Volume Properties
Accessible surface: 714.269	Positive charged surface: 491.593	Negative charged surface: 222.676	Volume: 404.75
Hydrophobic surface: 545.254	Hydrophilic surface: 169.015

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.