MMsINC Database Search


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MMsINC code: MMs03414781

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCN(CC1)c1ccccc1CC)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C21H23N3O/c1-2-16-7-4-6-10-20(16)23-11-13-24(14-12-23)21(25)19-15-17-8-3-5-9-18(17)22-19/h3-10,15,22H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.682 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -4.41412	SlogP: 3.69267	Reactive groups: 0

Topological Properties
Globularity: 0.121085	Sterimol/B1: 2.09006	Sterimol/B2: 3.04291	Sterimol/B3: 6.17241
Sterimol/B4: 6.97265	Sterimol/L: 16.9117

Surface and Volume Properties
Accessible surface: 592.257	Positive charged surface: 367.3	Negative charged surface: 219.499	Volume: 338
Hydrophobic surface: 511.95	Hydrophilic surface: 80.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.