MMsINC Database Search


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MMsINC code: MMs01184480

Type: Neutral
Formula: C₂₁H₃₂N₄O

SMILES:

O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)CC)NC(C)(C)C

InChI:

InChI=1/C21H32N4O/c1-8-24(20(26)23-21(5,6)7)14-19-22-9-10-25(19)13-18-16(3)11-15(2)12-17(18)4/h9-12H,8,13-14H2,1-7H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9383 kcal/mol

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -4.09479	SlogP: 4.71946	Reactive groups: 0

Topological Properties
Globularity: 0.117672	Sterimol/B1: 2.55067	Sterimol/B2: 2.68025	Sterimol/B3: 5.92265
Sterimol/B4: 7.5283	Sterimol/L: 17.6715

Surface and Volume Properties
Accessible surface: 644.869	Positive charged surface: 453.332	Negative charged surface: 191.537	Volume: 382.125
Hydrophobic surface: 534.378	Hydrophilic surface: 110.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.