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MMsINC code: MMs01962355

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

O=C1NC(=NC(C)=C1Cc1ccc(cc1)C(C)C)N1CC[NH+](CC1)CC

InChI:

InChI=1/C21H30N4O/c1-5-24-10-12-25(13-11-24)21-22-16(4)19(20(26)23-21)14-17-6-8-18(9-7-17)15(2)3/h6-9,15H,5,10-14H2,1-4H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4438 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.40086	SlogP: 1.33267	Reactive groups: 0

Topological Properties
Globularity: 0.0650605	Sterimol/B1: 3.42362	Sterimol/B2: 3.80049	Sterimol/B3: 4.35136
Sterimol/B4: 6.27004	Sterimol/L: 20.7153

Surface and Volume Properties
Accessible surface: 663.31	Positive charged surface: 514.343	Negative charged surface: 148.968	Volume: 378.5
Hydrophobic surface: 505.604	Hydrophilic surface: 157.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01962354
IBS-ZINC06661985