MMsINC Database Search


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MMsINC code: MMs00407091

Type: Neutral
Formula: C₂₁H₂₂N₃+

SMILES:

[NH2+](Cc1cc2c3c(n(c2cc1)CC)cccc3)Cc1ncccc1

InChI:

InChI=1/C21H21N3/c1-2-24-20-9-4-3-8-18(20)19-13-16(10-11-21(19)24)14-22-15-17-7-5-6-12-23-17/h3-13,22H,2,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0583 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -4.12147	SlogP: 4.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0582276	Sterimol/B1: 2.8123	Sterimol/B2: 3.08315	Sterimol/B3: 4.14829
Sterimol/B4: 7.91823	Sterimol/L: 17.2941

Surface and Volume Properties
Accessible surface: 612.053	Positive charged surface: 399.434	Negative charged surface: 201.311	Volume: 335.5
Hydrophobic surface: 558.869	Hydrophilic surface: 53.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00407092
ASINEX-ZINC04942797