MMsINC Database Search


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MMsINC code: MMs01186437

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

O=C(N1CCCCC1)c1c(nn(c1CC)-c1ccccc1C)C1CC1

InChI:

InChI=1/C21H27N3O/c1-3-17-19(21(25)23-13-7-4-8-14-23)20(16-11-12-16)22-24(17)18-10-6-5-9-15(18)2/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7779 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -3.6236	SlogP: 4.24659	Reactive groups: 0

Topological Properties
Globularity: 0.155614	Sterimol/B1: 2.3257	Sterimol/B2: 2.55933	Sterimol/B3: 6.07145
Sterimol/B4: 8.68845	Sterimol/L: 15.4571

Surface and Volume Properties
Accessible surface: 596	Positive charged surface: 399.081	Negative charged surface: 196.919	Volume: 355.375
Hydrophobic surface: 511.023	Hydrophilic surface: 84.977

Pharmacophoric Properties
Hydrogen bond donors: 0	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.