MMsINC Database Search


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MMsINC code: MMs02617713

Type: Ionized
Formula: C₁₉H₂₂N₅O+

SMILES:

O1CC[NH+](CC1)CCCn1c2c(c3c1cccc3)cnc(N)c2C#N

InChI:

InChI=1/C19H21N5O/c20-12-15-18-16(13-22-19(15)21)14-4-1-2-5-17(14)24(18)7-3-6-23-8-10-25-11-9-23/h1-2,4-5,13H,3,6-11H2,(H2,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9451 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -2.90715	SlogP: 1.21498	Reactive groups: 0

Topological Properties
Globularity: 0.0756025	Sterimol/B1: 3.17376	Sterimol/B2: 3.21442	Sterimol/B3: 4.22066
Sterimol/B4: 9.46772	Sterimol/L: 15.2727

Surface and Volume Properties
Accessible surface: 575.386	Positive charged surface: 421.401	Negative charged surface: 142.467	Volume: 332
Hydrophobic surface: 419.801	Hydrophilic surface: 155.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02617712
PHARMEK-ZINC00303470