MMsINC Database Search


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MMsINC code: MMs00410027

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

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

InChI:

InChI=1/C20H28N4O/c1-14(2)17-7-5-16(6-8-17)13-18-15(3)21-20(22-19(18)25)24-11-9-23(4)10-12-24/h5-8,14H,9-13H2,1-4H3,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0799 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -4.07365	SlogP: 0.94257	Reactive groups: 0

Topological Properties
Globularity: 0.105319	Sterimol/B1: 2.2324	Sterimol/B2: 2.27811	Sterimol/B3: 6.373
Sterimol/B4: 8.1603	Sterimol/L: 17.1344

Surface and Volume Properties
Accessible surface: 640.847	Positive charged surface: 506.025	Negative charged surface: 134.822	Volume: 362
Hydrophobic surface: 480.218	Hydrophilic surface: 160.629

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

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Parent related molecule:

MMs00410026
ASINEX-ZINC04945087