MMsINC Database Search


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MMsINC code: MMs02361289

Type: Neutral
Formula: C₂₁H₂₉N₃

SMILES:

N(=C\c1ccc(N(CC)CC)cc1)/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H29N3/c1-5-23(6-2)20-13-9-18(10-14-20)17-22-19-11-15-21(16-12-19)24(7-3)8-4/h9-17H,5-8H2,1-4H3/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6734 kcal/mol

Physical Properties
Molecular Weight: 323.484 g/mol	logS: -4.47328	SlogP: 5.1296	Reactive groups: 0

Topological Properties
Globularity: 0.0306429	Sterimol/B1: 1.99895	Sterimol/B2: 2.47898	Sterimol/B3: 4.91753
Sterimol/B4: 6.38676	Sterimol/L: 18.4565

Surface and Volume Properties
Accessible surface: 650.041	Positive charged surface: 454.082	Negative charged surface: 195.959	Volume: 361.625
Hydrophobic surface: 516.283	Hydrophilic surface: 133.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.