MMsINC Database Search


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MMsINC code: MMs00260458

Type: Ionized
Formula: C₁₂H₂₁N₄O+

SMILES:

OC(CN(CC)c1ccccc1)CNC(=[NH2+])N

InChI:

InChI=1/C12H20N4O/c1-2-16(10-6-4-3-5-7-10)9-11(17)8-15-12(13)14/h3-7,11,17H,2,8-9H2,1H3,(H4,13,14,15)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.2301 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -1.73311	SlogP: -1.4628	Reactive groups: 0

Topological Properties
Globularity: 0.112439	Sterimol/B1: 2.4201	Sterimol/B2: 2.91305	Sterimol/B3: 3.88523
Sterimol/B4: 7.93577	Sterimol/L: 13.8871

Surface and Volume Properties
Accessible surface: 490.317	Positive charged surface: 361.861	Negative charged surface: 128.456	Volume: 249.125
Hydrophobic surface: 294.03	Hydrophilic surface: 196.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs00260457
ASINEX-ZINC01996294