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MMsINC code: MMs01249990

Type: Ionized
Formula: C₂₂H₂₅N₆O₂+

SMILES:

O1CC[NH+](CC1)CCCn1c2N=CN(CC=C)C(=O)c2c2nc3c(nc12)cccc3

InChI:

InChI=1/C22H24N6O2/c1-2-8-27-15-23-20-18(22(27)29)19-21(25-17-7-4-3-6-16(17)24-19)28(20)10-5-9-26-11-13-30-14-12-26/h2-4,6-7,15H,1,5,8-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4983 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -4.31751	SlogP: 1.4577	Reactive groups: 0

Topological Properties
Globularity: 0.0452317	Sterimol/B1: 3.18772	Sterimol/B2: 3.43259	Sterimol/B3: 4.03181
Sterimol/B4: 10.1596	Sterimol/L: 18.3779

Surface and Volume Properties
Accessible surface: 693.503	Positive charged surface: 503.275	Negative charged surface: 190.228	Volume: 390.625
Hydrophobic surface: 504.742	Hydrophilic surface: 188.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs01249989
ENAMINE-ZINC02330983