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MMsINC code: MMs01059974

Type: Neutral
Formula: C₂₁H₃₂N₄O

SMILES:

O=C(NCCN1CCN(CC1)CC)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H32N4O/c1-5-23-11-13-24(14-12-23)10-9-22-21(26)18-7-8-20-19(15-18)16(3)17(4)25(20)6-2/h7-8,15H,5-6,9-14H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9222 kcal/mol

Physical Properties
Molecular Weight: 356.514 g/mol	logS: -2.78782	SlogP: 2.91174	Reactive groups: 0

Topological Properties
Globularity: 0.0195065	Sterimol/B1: 2.39084	Sterimol/B2: 2.93667	Sterimol/B3: 3.88184
Sterimol/B4: 7.65307	Sterimol/L: 21.3649

Surface and Volume Properties
Accessible surface: 685.701	Positive charged surface: 510.108	Negative charged surface: 170.372	Volume: 378.375
Hydrophobic surface: 589.371	Hydrophilic surface: 96.33

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

MMs01059975
CHEMDIV-ZINC06912784