MMsINC Database Search


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MMsINC code: MMs00649087

Type: Neutral
Formula: C₂₄H₂₅N₅+2

SMILES:

[nH+]1c2c(n(C)c1CNc1[nH+]c3c(n1Cc1ccc(cc1)C)cccc3)cccc2

InChI:

InChI=1/C24H23N5/c1-17-11-13-18(14-12-17)16-29-22-10-6-4-8-20(22)27-24(29)25-15-23-26-19-7-3-5-9-21(19)28(23)2/h3-14H,15-16H2,1-2H3,(H,25,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8478 kcal/mol

Physical Properties
Molecular Weight: 383.499 g/mol	logS: -6.20326	SlogP: 4.62202	Reactive groups: 0

Topological Properties
Globularity: 0.10305	Sterimol/B1: 2.50169	Sterimol/B2: 3.34071	Sterimol/B3: 4.99797
Sterimol/B4: 9.56285	Sterimol/L: 17.4726

Surface and Volume Properties
Accessible surface: 640.26	Positive charged surface: 435.51	Negative charged surface: 204.75	Volume: 394
Hydrophobic surface: 541.284	Hydrophilic surface: 98.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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: 0

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Ions/Tautomers related molecules

MMs00649088
CHEMBRIDGE-ZINC00970704