MMsINC Database Search


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MMsINC code: MMs03407652

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2c(c1)cc(N)cc2

InChI:

InChI=1/C21H26N6O/c1-14(2)24-18-4-3-7-23-20(18)26-8-10-27(11-9-26)21(28)19-13-15-12-16(22)5-6-17(15)25-19/h3-7,12-14,24-25H,8-11,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.427 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -2.96331	SlogP: 2.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0959298	Sterimol/B1: 2.48791	Sterimol/B2: 2.84874	Sterimol/B3: 5.97533
Sterimol/B4: 7.08018	Sterimol/L: 18.4825

Surface and Volume Properties
Accessible surface: 669.923	Positive charged surface: 473.684	Negative charged surface: 189.988	Volume: 373.125
Hydrophobic surface: 502.175	Hydrophilic surface: 167.748

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.