MMsINC Database Search


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MMsINC code: MMs02125632

Type: Ionized
Formula: C₂₁H₃₀N₃O+

SMILES:

O(C(C)C)c1cccnc1N(C)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H29N3O/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7597 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -3.26399	SlogP: 2.8189	Reactive groups: 0

Topological Properties
Globularity: 0.130607	Sterimol/B1: 2.27439	Sterimol/B2: 4.61852	Sterimol/B3: 4.7272
Sterimol/B4: 7.89532	Sterimol/L: 16.8403

Surface and Volume Properties
Accessible surface: 639.479	Positive charged surface: 482.978	Negative charged surface: 156.501	Volume: 367
Hydrophobic surface: 572.945	Hydrophilic surface: 66.534

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02125631
LOPAC-ZINC02380372